Partially delocalized numerical simulation on the conductivity behavior of non-dense solid electrolytes

• Published in: Ionics Vol. 28; no. 12; pp. 5333 - 5340
• Main Authors: Fan, Ningning, Tang, Jingtao, Hu, Jin, Wang, Kaizhao, Chen, Tianyou, Wang, Kaijun, Zhang, Weijun
• Format: Journal Article
• Language: English
• Published: Berlin/Heidelberg Springer Berlin Heidelberg 01-12-2022; Springer Nature B.V
• Subjects: Chemistry; Chemistry and Materials Science; Condensed Matter Physics; Electrochemistry; Electrolytes; Energy Storage; Finite element method; Impingement; Ion currents; Ions; Mathematical models; Molten salt electrolytes; Optical and Electronic Materials; Order parameters; Original Paper; Renewable and Green Energy; Solid electrolytes; FE simulation; Order parameter; Solid electrolyte; Ionic conductivity
• ISSN: 0947-7047; 1862-0760
• DOI: 10.1007/s11581-022-04789-9

In non-dense solid electrolytes, the arrangements of closed pores are rarely periodical repeating, while a periodical repeating assumption would save the cost of modeling and structural interpreting. In this paper, we have made a partially delocalized model to describe the non-periodical repeating pores, where the deviation of pores was confined inside the “cell” finally assembling the whole non-dense solid electrolyte. The quantitative measurement, order parameter
S
, depicting the degree of order, has also been clearly defined in this paper. The order parameter was defined to be within the range of [0,1]; with the increment of it, the arrangement of closed pores of the whole system was more ordering (i.e., pores arrangement is closer to the periodical repeating structure). Furthermore, with the aid of the finite element modeling (FEM) method, the ionic conductivity has been related to the degree of ordering of the pores: though ordering could enhance the ionic conductivity, it is still possible to model the solid electrolyte by the periodical repeating structure which might impart additional 1% error. Finally, the probability and effect on ionic conductivity of disordering assisted pore impingement have been investigated, indicating that the impingement orientation can ameliorate the ionic conductivity, which could be a guidance for the further functional design of the solid electrolyte structure.